N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-2-methyl-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 449088
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N(C(=O)C(C)C)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C25H34N2O3/c1-19(2)25(28)27(18-21-10-8-9-15-26-21)17-20-13-14-23(24(16-20)29-3)30-22-11-6-4-5-7-12-22/h8-10,13-16,19,22H,4-7,11-12,17-18H2,1-3H3
• InChIKey: UDYSXULLDKNUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-2-methyl-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-2-methyl-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-2-methyl-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.884156
• LogD (pH = 7.4): 4.901601
• Log P: 4.9018283
• 摩尔折射率: 118.5484 cm^3
• 极化性: 46.634476 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.34
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6